(Q82890108)

English

8,11-Bis(3-carbamimidamidopropyl)-3,6,9-trihydroxy-5-methyl-N-[2-oxo-4-(trifluoromethyl)-2H-1-benzopyran-7-yl]-1-phenyl-2-oxa-4,7,10-triazadodeca-3,6,9-trien-12-imidic acid

group of stereoisomers with the chemical formula C₃₃H₄₁F₃N₁₀O₇

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instance of

group of stereoisomers

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subclass of

chemical compound

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mass

746.3111783120003 dalton

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based on heuristic

inferred from SMILES

chemical formula

C₃₃H₄₁F₃N₁₀O₇

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based on heuristic

inferred from SMILES

canonical SMILES

CC(N=C(O)OCc1ccccc1)C(O)=NC(CCCNC(=N)N)C(O)=NC(CCCNC(=N)N)C(O)=Nc1ccc2c(C(F)(F)F)cc(=O)oc2c1

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based on heuristic

inferred from isomeric SMILES

isomeric SMILES

C[C@H](NC(=O)OCc1ccccc1)C(=O)N[C@@H](CCCNC(=N)N)C(=O)NC(CCCNC(=N)N)C(=O)Nc1ccc2c(C(F)(F)F)cc(=O)oc2c1

1 reference

based on heuristic

inferred from InChI

Identifiers

InChI

InChI=1S/C33H41F3N10O7/c1-18(43-32(51)52-17-19-7-3-2-4-8-19)27(48)45-24(10-6-14-42-31(39)40)29(50)46-23(9-5-13-41-30(37)38)28(49)44-20-11-12-21-22(33(34,35)36)16-26(47)53-25(21)15-20/h2-4,7-8,11-12,15-16,18,23-24H,5-6,9-10,13-14,17H2,1H3,(H,43,51)(H,44,49)(H,45,48)(H,46,50)(H4,37,38,41)(H4,39,40,42)/t18-,23?,24-/m0/s1

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InChIKey

PWPGGFDNLWOQAK-WOPGWRJJSA-N

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1 reference

26 December 2021

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DSSTOX compound identifier

DTXCID401347118

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(Q82890108)

8,11-Bis(3-carbamimidamidopropyl)-3,6,9-trihydroxy-5-methyl-N-[2-oxo-4-(trifluoromethyl)-2H-1-benzopyran-7-yl]-1-phenyl-2-oxa-4,7,10-triazadodeca-3,6,9-trien-12-imidic acid

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Identifiers

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